3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C13H16ClNO4S — CID 64914076

IUPAC3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CSCC(C)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-8(13(17)18)6-20-7-12(16)15-10-5-9(14)3-4-11(10)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBLBUNAHWPBYBGD-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.74
Rot. Bonds7

About 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64914076) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID64914076
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CSCC(C)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-8(13(17)18)6-20-7-12(16)15-10-5-9(14)3-4-11(10)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBLBUNAHWPBYBGD-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79682314
2-(2-aminobutylsulfanyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 66229626
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352698
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869
N-(5-chloro-2-methoxyphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705878
2-(3-aminopropylsulfanyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 66217565
N-(5-chloro-2-methoxyphenyl)-2-[2-(diethylamino)-2-oxoethyl]sulfanylacetamide
CID 112762838
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
N-(5-chloro-2-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)acetamide
CID 4852447
N-(5-chloro-2-methoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 6219239
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 64914076) is 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is COc1ccc(Cl)cc1NC(=O)CSCC(C)C(=O)O.
What is the InChIKey of 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is BLBUNAHWPBYBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8(13(17)18)6-20-7-12(16)15-10-5-9(14)3-4-11(10)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64914076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).